4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile

C27H28N4 — CID 67001933

IUPAC4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2Cc3ccccc3N3CCN(Cc4ccccc4)CC3C2)cc1
InChIInChI=1S/C27H28N4/c28-16-22-10-12-24(13-11-22)18-30-19-25-8-4-5-9-27(25)31-15-14-29(20-26(31)21-30)17-23-6-2-1-3-7-23/h1-13,26H,14-15,17-21H2
InChIKeyHCIUZAWJGLWACH-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.26
Rot. Bonds4

About 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile

4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile (PubChem CID 67001933) has the molecular formula C27H28N4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
PubChem CID67001933
Molecular FormulaC27H28N4
Molecular Weight408.55 g/mol
Exact Mass408.23
IUPAC Name4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2Cc3ccccc3N3CCN(Cc4ccccc4)CC3C2)cc1
InChIInChI=1S/C27H28N4/c28-16-22-10-12-24(13-11-22)18-30-19-25-8-4-5-9-27(25)31-15-14-29(20-26(31)21-30)17-23-6-2-1-3-7-23/h1-13,26H,14-15,17-21H2
InChIKeyHCIUZAWJGLWACH-UHFFFAOYSA-N
XLogP4.26
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
4-(1,4-dibenzylpiperazin-2-yl)benzonitrile
CID 77150858
4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 77078967
4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
CID 75368544
6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001718
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile
CID 59325125
3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
CID 67001528
3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
CID 54670494
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54671056

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile (CID 67001933) is 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile is N#Cc1ccc(CN2Cc3ccccc3N3CCN(Cc4ccccc4)CC3C2)cc1.
What is the InChIKey of 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile?
The InChIKey is HCIUZAWJGLWACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4/c28-16-22-10-12-24(13-11-22)18-30-19-25-8-4-5-9-27(25)31-15-14-29(20-26(31)21-30)17-23-6-2-1-3-7-23/h1-13,26H,14-15,17-21H2.
What are the key properties of 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile?
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile has a molecular weight of 408.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 67001933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).